2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile

C50H32F4N8S5 — CID 102508669

About 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile

2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile (PubChem CID 102508669) has the molecular formula C50H32F4N8S5 and a molecular weight of 981.19 g/mol. Its IUPAC name is 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile
• PubChem CID: 102508669
• Molecular Formula: C50H32F4N8S5
• Molecular Weight: 981.19 g/mol
• Exact Mass: 980.13
• IUPAC Name: 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile
• SMILES: CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4cc5c(s4)C(=C(C#N)C#N)C(F)(F)C5=C(C#N)C#N)s3)s2)sc1-c1cc2c(s1)C(=C(C#N)C#N)C(F)(F)C2=C(C#N)C#N
• InChI: InChI=1S/C50H32F4N8S5/c1-3-5-7-9-11-27-15-37(64-45(27)39-17-33-41(29(19-55)20-56)49(51,52)43(47(33)66-39)31(23-59)24-60)35-13-14-36(63-35)38-16-28(12-10-8-6-4-2)46(65-38)40-18-34-42(30(21-57)22-58)50(53,54)44(48(34)67-40)32(25-61)26-62/h13-18H,3-12H2,1-2H3
• InChIKey: FKABBNNOKHDWOB-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 190.32 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.19
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile (CID 102508669) is 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile is CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4cc5c(s4)C(=C(C#N)C#N)C(F)(F)C5=C(C#N)C#N)s3)s2)sc1-c1cc2c(s1)C(=C(C#N)C#N)C(F)(F)C2=C(C#N)C#N.

What is the InChIKey of 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile?

The InChIKey is FKABBNNOKHDWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F4N8S5/c1-3-5-7-9-11-27-15-37(64-45(27)39-17-33-41(29(19-55)20-56)49(51,52)43(47(33)66-39)31(23-59)24-60)35-13-14-36(63-35)38-16-28(12-10-8-6-4-2)46(65-38)40-18-34-42(30(21-57)22-58)50(53,54)44(48(34)67-40)32(25-61)26-62/h13-18H,3-12H2,1-2H3.

What are the key properties of 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile?

2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile has a molecular weight of 981.19 g/mol, XLogP of 15.41, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile is sourced from PubChem (CID 102508669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).